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CAS 33783-80-1 PANGELIN molecular structure lightbox
CAS RN: 33783-80-1

PANGELIN

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  • Product code: starshine_CAS33783-80-1
  • Purity/Analytical Methods: >99.0%
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33783-80-1 / 4-(2-hydroxy-3-methylbut-3-enoxy)furo[3,2-g]chromen-7-one

Standard CAS: 33783-80-1 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
33783-80-1
Multi CAS
Yes
Molecular Formula
C16H14O5
Molecular Weight
286.280000
Exact Mass
286.084124
InChI
InChI=1S/C16H14O5/c1-9(2)12(17)8-20-16-10-3-4-15(18)21-14(10)7-13-11(16)5-6-19-13/h3-7,12,17H,1,8H2,2H3/t12-/m0/s1
InChIKey
BVMOMQJYQYBMKL-LBPRGKRZSA-N

Physical Properties

Melting Point
123 - 125 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
13
Fraction Csp3
0.19
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
78.57
TPSA
72.81

LogP / Solubility

WLOGP
2.86
MLOGP
2.52
XLogP3
2.9
Consensus LogP
2.76
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.97
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.37
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.44

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

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